methyl 4-fluoro-3-(prop-2-yn-1-yloxy)benzoate

• ChemBase ID: 54161
• Molecular Formular: C11H9FO3
• Molecular Mass: 208.1857632
• Monoisotopic Mass: 208.05357237
• SMILES: c1cc(c(cc1C(=O)OC)OCC#C)F
• Canonical SMILES: C#CCOc1cc(ccc1F)C(=O)OC
• InChI: InChI=1S/C11H9FO3/c1-3-6-15-10-7-8(11(13)14-2)4-5-9(10)12/h1,4-5,7H,6H2,2H3
• InChIKey: CHUCUSQTVJVXAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-3-(prop-2-yn-1-yloxy)benzoate
• IUPAC Traditional name: methyl 4-fluoro-3-(prop-2-yn-1-yloxy)benzoate
• Synonyms: 4-Fluoro-3-prop-2-ynyloxy-benzoic acid methyl ester

Database IDs

• MDL Number: MFCD15142794
• PubChem SID: 162058924
• PubChem CID: 11138296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1898365
• LogD (pH = 7.4): 2.1898365
• Log P: 2.1898365
• Molar Refractivity: 52.3431 cm^3
• Polarizability: 19.585497 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+